Basic information
- CAS
13594-51-9- Standard SMILES
NC(=O)NCCCC(N)C(=O)O- InChIKey
RHGKLRLOHDJJDR-UHFFFAOYSA-N- Molecular formula
- C6H13N3O3
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.09569128
Overview
Citrulline is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N5-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.
Names & identifiers
- Preferred name
- Citrulline, (+-)-
- IUPAC
- 2-amino-5-(carbamoylamino)pentanoic acid
- English name
- H-D-Cit-OH
- Molecular formula
- C6H13N3O3
- Molecular weight
- 175.19
Names & synonyms
Show more names
Database identifiers
- CAS
13594-51-9、372-75-8、627-77-0- PubChem CID
- 833
- DTXSID
DTXSID40861910- ChEBI
CHEBI:18211- UNII
- 1OYO2NV4NM
- EC Number
- 211-012-2
- Nikkaji
- J3.054.119G
Properties
Computed structural properties
- XLogP
- -4.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 220 · 220-221°C
- Boiling point
- 386.7 · 386.7±42.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 2.51 · 2.51±0.24(Predicted)
- form
- powder
- optical activity
- 20 · [α]20/D 20.5±2.0°, c = 2% in 1 M HCl
- BRN
- 1725415 · 1725415
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1
- InChIKey
- RHGKLRLOHDJJDR-SCSAIBSYSA-N
- SMILES
- C(O)(=O)[C@@H](CCCNC(N)=O)N
- CAS DataBase Reference
- 13594 · 13594-51-9(CAS DataBase Reference)
- FDA UNII
- 2 VUH6P2 · KNS2VUH6P2
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Toxicology
Toxicity Summary
L-citrulline is converted to L-arginine by argininosuccinate synthase. L-arginine is in turn responsible for citrulline's therapeutic affects. Many of L-arginine's activities, including its possible anti-atherogenic actions, may be accounted for by its role as the precursor to nitric oxide or NO. NO is produced by all tissues of the body and plays very important roles in the cardiovascular system, immune system and nervous system. NO is formed from L-arginine via the enzyme nitric oxide synthase or synthetase (NOS), and the effects of NO are mainly mediated by 3',5' -cyclic guanylate or cyclic GMP. NO activates the enzyme guanylate cyclase, which catalyzes the synthesis of cyclic GMP from guanosine triphosphate or GTP. Cyclic GMP is converted to guanylic acid via the enzyme cyclic GMP phosphodiesterase. <br/><br/>NOS is a heme-containing enzyme with some sequences similar to cytochrome P-450 reductase. Several isoforms of NOS exist, two of which are constitutive and one of which is inducible by immunological stimuli. The constitutive NOS found in the vascular endothelium is designated eNOS and that present in the brain, spinal cord and peripheral nervous system is designated nNOS. The form of NOS induced by immunological or inflammatory stimuli is known as iNOS. iNOS may be expressed constitutively in select tissues such as lung epithelium. <br/><br/>All the nitric oxide synthases use NADPH (reduced nicotinamide adenine dinucleotide phosphate) and oxygen (O<sub>2</sub>) as cosubstrates, as well as the cofactors FAD (flavin adenine dinucleotide), FMN (flavin mononucleotide), tetrahydrobiopterin and heme. Interestingly, ascorbic acid appears to enhance NOS activity by increasing intracellular tetrahydrobiopterin. eNOS and nNOS synthesize NO in response to an increased concentration of calcium ions or in some cases in response to calcium-independent stimuli, such as shear stress. <i>In vitro</i> studies of NOS indicate that the Km of the enzyme for L-arginine is in the micromolar range. The concentration of L-arginine in endothelial cells, as well as in other cells, and in plasma is in the millimolar range. What this means is that, under physiological conditions, NOS is saturated with its L-arginine substrate. In other words, L-arginine would not be expected to be rate-limiting for the enzyme, and it would not appear that supraphysiological levels of L-arginine which could occur with oral supplementation of the amino acid would make any difference with regard to NO production. The reaction would appear to have reached its maximum level. However, <i>in vivo</i> studies have demonstrated that, under certain conditions, e.g. hypercholesterolemia, L-arginine could enhance endothelial-dependent vasodilation and NO production.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
Suppliers100 total
Additional notes
DefinitionChEBI: D-citrulline is a citrulline. It is an enantiomer of a L-citrulline.
Related reactions
Compound notes
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